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AURORAFEINCHEMIE-ZINC03850085

 MMsINC code: MMs00457266
Type: Neutral
Formula: C26H36O2
SMILES:   O(Cc1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C26H36O2/c1-25-14-12-20(27)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)28-17-18-6-4-3-5-7-18/h3-7,19,21-24H,8-17H2,1-2H3/t19-,21+,22+,23-,24-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.572 g/mol  logS: -6.65969  SlogP: 6.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783943  Sterimol/B1: 2.90308  Sterimol/B2: 3.69619  Sterimol/B3: 4.82679
  Sterimol/B4: 5.68973  Sterimol/L: 18.9645 
 
 Surface and Volume Properties
  Accessible surface: 625.445  Positive charged surface: 417.976  Negative charged surface: 207.468  Volume: 397.5
  Hydrophobic surface: 550.735  Hydrophilic surface: 74.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.